3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-3.0857 2.2910 -1.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0687 1.7660 -1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 -0.2492 -0.6310 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5228 -0.0234 0.9185 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 2.4498 0.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9958 0.5191 -1.8202 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 -1.4770 0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6052 -1.7389 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -0.7659 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 0.9845 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5014 0.6328 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 1.5135 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 -2.6039 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7159 -1.1320 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1476 -2.6721 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 1.0437 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2684 -3.0220 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 1.9666 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 -2.4144 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 0.0283 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -3.3541 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 -3.8512 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 -1.3821 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7991 0.5032 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8620 3.4262 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3521 1.7440 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2325 -0.2180 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2057 2.7801 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3240 2.9920 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 -1.6195 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7050 1.8826 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 -1.4307 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1109 0.8416 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4743 1.6651 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 2.5071 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 -3.5888 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 -2.5012 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7759 -0.2798 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4833 -2.8560 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 2.0180 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 -3.7930 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 -2.6856 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -0.9538 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 0.7000 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -4.3558 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 -3.7218 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 -3.9526 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1829 -4.7917 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3756 -1.0418 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7426 -0.5832 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8741 -1.5432 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 2.1135 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5700 4.0888 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9300 4.0292 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1292 2.1881 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9456 3.5676 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2060 3.0593 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 3.8634 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 3.0502 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 -1.7375 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5420 -1.9609 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1606 -2.2813 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 1.0310 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7874 2.4389 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6953 1.4869 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
5 52 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,11S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(2-methylpropyl)-N-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
4.2 InChl
InChI=1S/C25H34N4O2/c1-6-10-26-25(30)22-12-18-13-29(14-20-16(4)28-31-17(20)5)23-9-7-8-19(24(18)23)21(27-22)11-15(2)3/h7-9,13,15,21-22,27H,6,10-12,14H2,1-5H3,(H,26,30)/t21-,22-/m0/s1
4.3 InChlKey
CBTDKUVETVQAEI-VXKWHMMOSA-N
4.4 Canonical SMILES
CCCNC(=O)[C@@H]1CC2=CN(C3=CC=CC(=C23)[C@@H](N1)CC(C)C)CC4=C(ON=C4C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
